Re: [Wien] QTLB error in SOC+U calculation

Did you do a save_lapw between your steps 1 and 2 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html ]? Step 2, you prepared all your files manually? There is script initso_lapw that you can use for that [

Re: [Wien] QTLB error in SOC+U calculation

Yes I did save lapw Use initso Wien2k 14.2 On Thursday, 14 January 2016, Gavin Abo wrote: > Did you do a save_lapw between your steps 1 and 2 [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html > ]? > > Step 2, you prepared all your files

Re: [Wien] QTLB error in SOC+U calculation

>> SImple scf runs well but this appear in soc+U in cycle 2 as: >> hup: Command not found. >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPWSO END >> LAPW2 END >> LAPW2 END >> LAPWDM

Re: [Wien] QTLB error in SOC+U calculation

I see no issue. SO mixes the spin up and down together [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03696.html ], such that case.energysoup and case.energysodn are the same [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09685.html ]. I remember

[Wien] plot wave function

Hi, I used lapw7 to generate case.psink which contains the wave function on a grid. Is there a program available to plot the data? I know that the wien2wannier has wplot2xsf routine which converts the case.psink and case.psiarg files into case.xsf compatible with xcrysden.

Re: [Wien] plot wave function

You might have a look at $WIENROOT/SRC_lapw7/read.me in WIEN2k 14.2. The text file mentions three source code files (w1gpl.f, w2gpl.f, and WtoGP.f, which are in $WIENROOT/SRC_lapw7/DOC_psink). I have not tried it, but it is my understanding that you can compile them in the DOC_psink

Re: [Wien] plot wave function

Thanks. But it looks like that charge density is only plotted on a two dimensional plane. Is there a way to plot the 3D wave function (abs and the sign as phase)? On Fri, Jan 15, 2016 at 12:53 PM, Gavin Abo wrote: > You might have a look at $WIENROOT/SRC_lapw7/read.me

Re: [Wien] plot wave function

On 01/15/2016 03:20 AM, Yundi Quan wrote: > I used lapw7 to generate case.psink which contains the wave > function on a grid. Is there a program available to plot the data? > I know that the wien2wannier has wplot2xsf routine which converts > the case.psink and case.psiarg files into case.xsf

[Wien] BJ vs. mBJ

WIEN2k users, I am trying the mBJ potential and the Unmodified BJ potential, so I took NaCl as an example, so I get for the gap; without BJ: 5eV mBJ: 8.2eV, and Ef is at the bottom of the gap Unmodified BJ: 6eV, Ef is not at the bottom of the gap With

Re: [Wien] QTLB error in SOC+U calculation

Dear Prof. Balah I followed the instructions: 1. run normal scf. It was spin-polarized case and I found different scf.energyup and scf.energydn. 2. initso 3. runsp -so It is done but when I checked the difference of scf.energysoup and scf.energysodn there is no difference. May I know the issue?